{4-[(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase ID: 532710
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O2/c24-13-15-6-4-14(5-7-15)11-16-8-10-22(12-16)19(25)18-21-20-17-3-1-2-9-23(17)18/h4-7,16,24H,1-3,8-13H2
• InChIKey: FPROMQVPZXHECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {4-[(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• Synonyms: (4-{[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1698972
• LogD (pH = 7.4): 1.1699661
• Log P: 1.169967
• Molar Refractivity: 97.9362 cm^3
• Polarizability: 36.12828 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -2.13
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4